CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04320 (4629)

Formula C₃H₅BrO

MW 136.98

InChIKey MDFFZNIQPLKQSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 0.8873

PSA 20.23

MR 25.0928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.24216

PM7_Total_Energy_ev -952.99902

PM7_Electronic_Energy_ev -3094.75422

PM7_Dipole_Debye 2.9047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 125.72

PM7_COSMO_Volue_cubic_ang 114.43

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.914

PM7_Global_Hardness_ev 4.957

PM7_Global_Softness_ev 0.20173492031470647

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.23925

PM7_Electrophilicity_ev 2.3550760540649587

OPENEYE_Name 2-bromoprop-2-en-1-ol

SMILES C=C(CO)Br

Canonical_SMILES OCC(=C)Br

InChI 1/C3H5BrO/c1-3(4)2-5/h5H,1-2H2

InChI_3D 1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2

AuxInfo 1/0/N:1,3,2,5,4/rA:10nCCCOBrHHHHH/rB:d1;s2;s3;s2;s1;s1;s3;s3;s4;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;1.933,.616,0;1.75,2.1651,0;

Duplicates DB04320

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04320.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04320.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04320.sdf

Formula	C₃H₅BrO
MW	136.98
InChIKey	MDFFZNIQPLKQSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	0.8873
PSA	20.23
MR	25.0928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.24216
PM7_Total_Energy_ev	-952.99902
PM7_Electronic_Energy_ev	-3094.75422
PM7_Dipole_Debye	2.9047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	125.72
PM7_COSMO_Volue_cubic_ang	114.43
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.914
PM7_Global_Hardness_ev	4.957
PM7_Global_Softness_ev	0.20173492031470647
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.23925
PM7_Electrophilicity_ev	2.3550760540649587
OPENEYE_Name	2-bromoprop-2-en-1-ol
SMILES	C=C(CO)Br
Canonical_SMILES	OCC(=C)Br
InChI	1/C3H5BrO/c1-3(4)2-5/h5H,1-2H2
InChI_3D	1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2
AuxInfo	1/0/N:1,3,2,5,4/rA:10nCCCOBrHHHHH/rB:d1;s2;s3;s2;s1;s1;s3;s3;s4;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;1.933,.616,0;1.75,2.1651,0;
Duplicates	DB04320
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04320.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04320.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04320.sdf